Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	CHEMBL1643784
Molecular formula	C21H19F3N2O4S
IUPAC name	2-[(7R)-2,4-difluoro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
Molecular weight	452.448
Hydrogen bond acceptor	8
Hydrogen bond donor	1
XlogP	3.0
Synonyms	(R)-2-(2,4-difluoro-7-(4-fluoro-N-methylphenylsulfonamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid BDBM50333845
Inchi Key	BPDFPUCEDRYHJW-CQSZACIVSA-N
Inchi ID	InChI=1S/C21H19F3N2O4S/c1-25(31(29,30)15-5-2-12(22)3-6-15)14-4-7-19-16(10-20(27)28)17-8-13(23)9-18(24)21(17)26(19)11-14/h2-3,5-6,8-9,14H,4,7,10-11H2,1H3,(H,27,28)/t14-/m1/s1
PubChem CID	53323266
ChEMBL	CHEMBL1643784
IUPHAR	N/A
BindingDB	50333845
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
29424	Prostaglandin D2 receptor	Q13258	PTGDR	Homo sapiens (Human)	359
29422	Prostaglandin D2 receptor 2	Q9Y5Y4	PTGDR2	Homo sapiens (Human)	395
29423	Thromboxane A2 receptor	P21731	TBXA2R	Homo sapiens (Human)	343

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417